3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide

C24H31ClF2N4O2 — CID 167668755

About 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide

3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide (PubChem CID 167668755) has the molecular formula C24H31ClF2N4O2 and a molecular weight of 480.99 g/mol. Its IUPAC name is 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide
• PubChem CID: 167668755
• Molecular Formula: C24H31ClF2N4O2
• Molecular Weight: 480.99 g/mol
• Exact Mass: 480.21
• IUPAC Name: 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide
• SMILES: Cc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(C)(F)F)CC1)N(C)C
• InChI: InChI=1S/C24H31ClF2N4O2/c1-15-9-19(32)6-5-16(15)10-18(31(3)4)14-28-21(33)11-20(22-29-12-17(25)13-30-22)24(7-8-24)23(2,26)27/h5-6,9,12-13,18,20,32H,7-8,10-11,14H2,1-4H3,(H,28,33)/t18-,20?/m0/s1
• InChIKey: YMFJLRAQGZGJNM-LROBGIAVSA-N
• XLogP: 4.34
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.99
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide?

The IUPAC name of 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide (CID 167668755) is 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide.

What is the SMILES notation for 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide?

The canonical SMILES for 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide is Cc1cc(O)ccc1C[C@@H](CNC(=O)CC(c1ncc(Cl)cn1)C1(C(C)(F)F)CC1)N(C)C.

What is the InChIKey of 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide?

The InChIKey is YMFJLRAQGZGJNM-LROBGIAVSA-N. The full InChI is InChI=1S/C24H31ClF2N4O2/c1-15-9-19(32)6-5-16(15)10-18(31(3)4)14-28-21(33)11-20(22-29-12-17(25)13-30-22)24(7-8-24)23(2,26)27/h5-6,9,12-13,18,20,32H,7-8,10-11,14H2,1-4H3,(H,28,33)/t18-,20?/m0/s1.

What are the key properties of 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide?

3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide has a molecular weight of 480.99 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloropyrimidin-2-yl)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxy-2-methylphenyl)propyl]propanamide is sourced from PubChem (CID 167668755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).